2-(2-methoxyethyl)-8-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 340399
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2c(C)nc3n2cccc3)CCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-16-19(25-11-4-3-6-17(25)22-16)20(27)24-10-5-8-21(15-24)9-7-18(26)23(14-21)12-13-28-2/h3-4,6,11H,5,7-10,12-15H2,1-2H3
• InChIKey: ONPFUPNZAAPDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03617708
• LogD (pH = 7.4): 0.10148456
• Log P: 0.102388434
• 摩尔折射率: 107.3288 cm^3
• 极化性: 40.45942 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.91
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4